MMsINC Database Search


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MMsINC code: MMs00011362

Type: Neutral
Formula: C₂₀H₁₂Br₂O₂

SMILES:

Brc1cc2c(cc1)c(-c1c3c(cc(Br)cc3)ccc1O)c(O)cc2

InChI:

InChI=1/C20H12Br2O2/c21-13-3-5-15-11(9-13)1-7-17(23)19(15)20-16-6-4-14(22)10-12(16)2-8-18(20)24/h1-10,23-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2249 kcal/mol

Physical Properties
Molecular Weight: 444.122 g/mol	logS: -9.0239	SlogP: 6.5962	Reactive groups: 0

Topological Properties
Globularity: 0.316072	Sterimol/B1: 2.82921	Sterimol/B2: 3.63144	Sterimol/B3: 5.70459
Sterimol/B4: 6.06	Sterimol/L: 14.3363

Surface and Volume Properties
Accessible surface: 577.393	Positive charged surface: 213.35	Negative charged surface: 351.443	Volume: 333.25
Hydrophobic surface: 501.414	Hydrophilic surface: 75.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.